(2s 2 ) 1 S Z=16 S 12+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 1.
ROOTHAAN-HARTREE-FOCK WAVE FUNCTIONS:
Clementi E., Roetti C. // Atomic data and Nuclear data Tables v.14, 177-478 (1974)
| j | S nl j (α j ,r) | C j | ||
| nl j | α j | 2s - electron | 1s - electron | |
| 1 | 1s | 15.549800 | -0.317950 | 0.979930 |
| 2 | 1s | 28.538400 | -0.002140 | 0.016630 |
| 3 | 2s | 6.840690 | 1.242460 | -0.000210 |
| 4 | 2s | 12.534100 | -0.256310 | 0.007410 |
| ORB.ENERGY,a.u. | -23.696730 | -112.394140 |
| NORM | 1.000001 | 0.999998 | < R > | 0.415135 | 0.096142 | < R2 > | 0.201290 | 0.012367 | < 1/R > | 3.543702 | 15.670504 | < 1/R**2 > | 50.578534 | 493.936721 |
Total Energy= -295.67812675 a.u.
Kinetic Energy= 295.67965047 a.u.
Potential Energy= -591.35777722 a.u.
Virial Ratio = -1.99999485